Halogen Bonding between Thiocarbonyl Compounds and 1,2-and 1,4-Diiodotetrafluorobenzenes

Happonen Lauri; Rautiainen J. Mikko; Valkonen Arto

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Halogen Bonding between Thiocarbonyl Compounds and 1,2-and 1,4-Diiodotetrafluorobenzenes

机译：噻吩羰基化合物和1,2-和1,4-二碘四氟苯之间的卤素键合

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The halogen bonding (XB) between 1,2-diiodotetra-fluorobenzene (1,2-DITFB) or 1,4-diiodotetrafluorobenzene (1,4-DITFB) and the selection of different thiocarbonyl acceptors was studied by the single-crystal X-ray diffraction method. Diiodotetra-fluorobenzenes (DITFBs) were found to form C-I center dot center dot center dot S halogen-bonded 1:1, 2:1, and 1:2 (donor/acceptor ratio) complexes with thiocarbonyls. Lengths of contacts were found to be clearly shorter than the sum of van der Waals radii of iodine and sulfur as well as the contact angles showed values close to linear, so the XB interactions could be verified. One sulfur atom showed the ability to accept one, two, or four XB interactions, and the acceptor angle can vary more than 35 degrees. Solid-state packing of thiocarbonyl-XB complexes was found to be greatly affected by the size and type of the acceptor used. Halogen and hydrogen bonding cooperativity was found in some of the complexes if the used acceptor was suitable to form both bonds. Here, we present 19 new structures of these complexes, which can be rather easily prepared by mixing the components in the solutions and letting them crystallize in loosely sealed tubes. Computational analysis carried out for the XB complexes of N,N'-dimethylthiourea supported very closely the findings of the experimental study.

机译：用单晶X射线衍射法研究了1,2-二碘四氟苯（1,2-DITFB）和1,4-二碘四氟苯（1,4-DITFB）之间的卤素键（XB）和不同硫羰基受体的选择。发现二碘四氟苯（DITFBs）与硫代羰基形成C-I中心点S卤素键合1:1、2:1和1:2（供体/受体比）配合物。发现接触长度明显短于碘和硫的范德华半径之和，接触角显示出接近线性的值，因此可以验证XB相互作用。一个硫原子显示出接受一个、两个或四个XB相互作用的能力，并且受主角可以变化超过35度。研究发现，硫代羰基XB配合物的固相堆积受所用受体的大小和类型的影响很大。如果所用受体适合形成两种键，则在一些配合物中发现卤素和氢键协同作用。在这里，我们展示了这些配合物的19种新结构，通过在溶液中混合组分并让它们在松散密封的管中结晶，可以很容易地制备这些配合物。对N，N'-二甲基硫脲的XB配合物进行的计算分析非常支持实验研究的结果。

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《Crystal growth & design》 |2021年第6期|共11页
作者
Happonen Lauri; Rautiainen J. Mikko; Valkonen Arto;
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Univ Jyvaskyla Dept Chem FI-40014 Jyvaskyla Finland;

Univ Jyvaskyla Dept Chem FI-40014 Jyvaskyla Finland;

Univ Jyvaskyla Dept Chem FI-40014 Jyvaskyla Finland;

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Halogen Bonding between Thiocarbonyl Compounds and 1,2-and 1,4-Diiodotetrafluorobenzenes

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